N-[2-(4-methylmorpholin-2-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 717128
• 分子式: C14H23N3O2S
• 平均质量: 297.41632
• 单一同位素质量: 297.15109799
• SMILES: c1(nc(sc1)CCC)C(=O)NCCC1OCCN(C1)C
• Canonical SMILES: CCCc1scc(n1)C(=O)NCCC1OCCN(C1)C
• InChI: InChI=1S/C14H23N3O2S/c1-3-4-13-16-12(10-20-13)14(18)15-6-5-11-9-17(2)7-8-19-11/h10-11H,3-9H2,1-2H3,(H,15,18)
• InChIKey: GJPAEHVOEPIRFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methylmorpholin-2-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[2-(4-methylmorpholin-2-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide
• 别名: N-[2-(4-methylmorpholin-2-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.617282
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.41365933
• LogD (pH = 7.4): 1.0710249
• Log P: 1.2802454
• 摩尔折射率: 80.1673 cm^3
• 极化性: 30.810303 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.68
• LOG S: -1.95
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6